5-Acetyl-1,3-phenylene diacetate
Basic information
- CAS
35086-59-0- Standard SMILES
CC(=O)Oc1cc(OC(C)=O)cc(C(C)=O)c1- InChIKey
QODJHYBESCIPOG-UHFFFAOYSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.06847348
Names & identifiers
- Preferred name
- 5-Acetyl-1,3-phenylene diacetate
- IUPAC
- (3-acetyl-5-acetyloxyphenyl) acetate
- English name
- 3,5-Diacetoxyacetophenone
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
35086-59-05-Acetyl-1,3-phenylene diacetate3,5-DiacetoxyacetophenoneFO164JM5H5DTXSID90188583EINECS 252-354-21-[3,5-Bis(acetyloxy)phenyl]ethanone1-(3,5-BIS(ACETYLOXY)PHENYL)ETHANONERefChem:531866DTXCID50111074252-354-23',5'-Diacetoxyacetophenone
Show more names
3,5-acetoxy acetophenone3,5-Diacetoxyacetophonone3',5'-DIACETYLOXYACETPHENONE5-Acetylresorcinol diacetate3',5'-Diacetoxyacetophenone>1-[3,5-Bis(acetyloxy)phenyl]-e3,5-Diacetoxyacetophenone, 98+%3',5'-Diacetoxyacetophenone 97%
3',5'-Diacetyloxyacetophenone(3-acetyl-5-acetyloxyphenyl) acetateEthanone, 1-[3,5-bis(acetyloxy)phenyl]-MFCD000087023-acetyl-5-(acetyloxy)phenyl acetate3,5-Diacetoxy Acetophenoneacetic acid (3-acetyl-5-acetyloxyphenyl) ester(3-acetoxy-5-acetyl-phenyl) acetate
Database identifiers
- CAS
35086-59-0- PubChem CID
- 688015
- DTXSID
DTXSID90188583- UNII
- FO164JM5H5
- EC Number
- 252-354-2
- Nikkaji
- J208.457K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 91 · 91-94 °C(lit.)
- Boiling point
- 165 · 165-168 °C (0.7501 mmHg)
- Density
- 1.3026 · 1.3026 (rough estimate)
- refractive index
- 1.514 · 1.5140 (estimate)
- Flash point
- 168.7 oC · 168.7oC
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Dichloromethane, Methanol
- form
- powder to crystal
- color
- White to Brown
- Stability
- Stable under normal temperatures and pressures.
- InChI
- InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
- InChIKey
- QODJHYBESCIPOG-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC(OC(C)=O)=CC(OC(C)=O)=C1)C
- LogP
- 1.5 at · 1.5 at 25.5℃
- CAS DataBase Reference
- 35086 · 35086-59-0(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7.7% (1 of 13) of reports.
Warning
H315 (15.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 5-acetyl-1,3-phenylene diacetate (EC: 252-354-2)
Ethanone, 1-3,5-bis(acetyloxy)phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (15.4%)
Safety data
- F
- 9-21
- wgk
- 3
- hs_code
- 29145090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
Chemistry & industry
Applications
Description3,5-Diacetoxyacetophenone is an important intermediate compound with a wide range of applications in chemical synthesis and pharmaceutical research. It can be used in the synthesis of Fenoterol and Orciprenaline. Fenoterol is a β-adrenergic receptor agonist used in the treatment of reversible airway obstruction seen in asthma and chronic obstructive pulmonary disease.
Uses3’,5’-Diacetyloxyacetophenone (cas# 35086-59-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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